ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate

C13H19NO4 — CID 170828878

IUPACethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(O)C(O)CN)cc1
InChIInChI=1S/C13H19NO4/c1-2-18-12(16)7-9-3-5-10(6-4-9)13(17)11(15)8-14/h3-6,11,13,15,17H,2,7-8,14H2,1H3
InChIKeyLUKWUVSCEZDPNS-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.15
Rot. Bonds6

About ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate

ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate (PubChem CID 170828878) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate
PubChem CID170828878
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(O)C(O)CN)cc1
InChIInChI=1S/C13H19NO4/c1-2-18-12(16)7-9-3-5-10(6-4-9)13(17)11(15)8-14/h3-6,11,13,15,17H,2,7-8,14H2,1H3
InChIKeyLUKWUVSCEZDPNS-UHFFFAOYSA-N
XLogP0.15
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820737
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
CID 170830919
ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride
CID 155291481
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
3-amino-1-(4-butylphenyl)propane-1,2-diol
CID 170828276
ethyl 2-phenylacetate
CID 7590
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl 2-phenylacetate;hydrate
CID 141257001
3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol
CID 170828089
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate (CID 170828878) is ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(O)C(O)CN)cc1.
What is the InChIKey of ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate?
The InChIKey is LUKWUVSCEZDPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-18-12(16)7-9-3-5-10(6-4-9)13(17)11(15)8-14/h3-6,11,13,15,17H,2,7-8,14H2,1H3.
What are the key properties of ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate?
ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate has a molecular weight of 253.30 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate is sourced from PubChem (CID 170828878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).